tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate

C16H24FN3O3 — CID 87091036

IUPACtert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
SMILESCC(C(=O)OC(C)(C)C)N(C)Cc1ccc(/C(N)=N\O)cc1F
InChIInChI=1S/C16H24FN3O3/c1-10(15(21)23-16(2,3)4)20(5)9-12-7-6-11(8-13(12)17)14(18)19-22/h6-8,10,22H,9H2,1-5H3,(H2,18,19)
InChIKeyJNEQZIFNJCZPGH-UHFFFAOYSA-N
MW325.38 g/mol
LogP2.08
Rot. Bonds5

About tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate

tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate (PubChem CID 87091036) has the molecular formula C16H24FN3O3 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
PubChem CID87091036
Molecular FormulaC16H24FN3O3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Nametert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
SMILESCC(C(=O)OC(C)(C)C)N(C)Cc1ccc(/C(N)=N\O)cc1F
InChIInChI=1S/C16H24FN3O3/c1-10(15(21)23-16(2,3)4)20(5)9-12-7-6-11(8-13(12)17)14(18)19-22/h6-8,10,22H,9H2,1-5H3,(H2,18,19)
InChIKeyJNEQZIFNJCZPGH-UHFFFAOYSA-N
XLogP2.08
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
CID 88577201
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
CID 87091048
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate
CID 87091053
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate
CID 174501519
ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 165399364
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide
CID 43128405
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 79379614
tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177190571
tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate
CID 87103417
tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
CID 140529784
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]propanoate
CID 86623613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate?
The IUPAC name of tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate (CID 87091036) is tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate.
What is the SMILES notation for tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate?
The canonical SMILES for tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate is CC(C(=O)OC(C)(C)C)N(C)Cc1ccc(/C(N)=N\O)cc1F.
What is the InChIKey of tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate?
The InChIKey is JNEQZIFNJCZPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O3/c1-10(15(21)23-16(2,3)4)20(5)9-12-7-6-11(8-13(12)17)14(18)19-22/h6-8,10,22H,9H2,1-5H3,(H2,18,19).
What are the key properties of tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate?
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate has a molecular weight of 325.38 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate is sourced from PubChem (CID 87091036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).